Mrv1572004191602082D          

 15 17  0  0  0  0            999 V2000
   -0.5821    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    2.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    3.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    3.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457    3.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  2  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007874

> <DATABASE_NAME>
chemdb

> <SMILES>
O=N(=O)C1=CC=C2CCC3=C2C1=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2

> <INCHI_KEY>
CUARLQDWYSRQDF-UHFFFAOYSA-N

> <FORMULA>
C12H9NO2

> <MOLECULAR_WEIGHT>
199.209

> <EXACT_MASS>
199.063328534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.18921641734559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-nitro-1,2-dihydroacenaphthylene

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.4658236380000003

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
58.1131

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-nitro-1,2-dihydroacenaphthylene

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Nitroacenaphthene

> <CAS>
602-87-9

> <SYNONYMS>
5-nitro-1,2-dihydroacenaphthylene

$$$$